Beta-D-Glucopyranosyl nitromethane - ≥99% , CAS No.81846-60-8

CAS: 81846-60-8 Cat. No.: B651552 Molecular Weight: 223.18 PubChem CID: 22865379

GRADE & PURITY ≥99%

Synonyms

beta-D-Glucopyranosylnitromethane | AKOS040758367 | (2R,3S,4R,5R,6S)-2-(Hydroxymethyl)-6-(nitromethyl)tetrahydro-2H-pyran-3,4,5-triol | E87966 | DTXSID60628688 | (2R,3S,4R,5R,6S)-2-(HYDROXYMETHYL)-6-(NITROMETHYL)OXANE-3,4,5-TRIOL | beta-D-glucopyranosyl n

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Beta-D-Glucopyranosyl nitromethane, as a salt of a strongly basic anion exchanger in the OH cycle, is a glycosyl derivative of nitromethane.

Form:Solid

Specifications

Synonyms

beta-D-Glucopyranosylnitromethane | AKOS040758367 | (2R, 3S, 4R, 5R, 6S)-2-(Hydroxymethyl)-6-(nitromethyl)tetrahydro-2H-pyran-3, 4, 5-triol | E87966 | DTXSID60628688 | (2R, 3S, 4R, 5R, 6S)-2-(HYDROXYMETHYL)-6-(NITROMETHYL)OXANE-3, 4, 5-TRIOL | beta-D-glucopyranosyl n

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Beta-D-Glucopyranosyl nitromethane, as a salt of a strongly basic anion exchanger in the OH cycle, is a glycosyl derivative of nitromethane.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C(C1C(C(C(C(O1)CO)O)O)O)[N+](=O)[O-]
• IUPAC Name: (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(nitromethyl)oxane-3,4,5-triol
• InChIKey: CNILFIXWGGSLAQ-PJEQPVAWSA-N
• INCHI: 1S/C7H13NO7/c9-2-4-6(11)7(12)5(10)3(15-4)1-8(13)14/h3-7,9-12H,1-2H2/t3-,4+,5-,6+,7+/m0/s1
• Isomeric SMILES: C([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[N+](=O)[O-]
• PubChem CID: 22865379
• Molecular Weight: 223.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 C-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: C-glycosyl compounds
• Alternative Parents: Hexoses Oxanes Secondary alcohols C-nitro compounds 1,2-diols Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Primary alcohols Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hexose monosaccharide - C-glycosyl compound - Oxane - Monosaccharide - C-nitro compound - 1,2-diol - Secondary alcohol - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Oxacycle - Organic oxoazanium - Dialkyl ether - Organic 1,3-dipolar compound - Ether - Organoheterocyclic compound - Polyol - Organic nitrogen compound - Organonitrogen compound - Primary alcohol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: H2O : 31.25 mg/mL (140.02 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 223.180 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 223.069 Da
• Monoisotopic Mass: 223.069 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1